Structure of molecule 28491

Molecule card · MolClass #28491

22413934

22413934: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22413934Antifungal Pump Inhibitors · compound_name
22413934Mitochondrial Fusion · compound_name
MolClass ID
28491
InChIKey
RMRUKQISIPAHGI-LTXKTNOBSA-N
Canonical SMILES
ON=CC(=NN=CN1CCCCC1)c2ccccc2
Standard InChI
InChI=1S/C14H18N4O/c19-16-11-14(13-7-3-1-4-8-13)17-15-12-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,19H,2,5-6,9-10H2/b15-12+,16-11+,17-14+
Stored Murcko scaffold
N(N=CN1CCCCC1)=Cc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
60.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.319 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.158
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22413934

  • Mitochondrial Fusion

    Dataset #19 · 22413934